Q-Chem Workshop Examples Part 2

Transcription

1 Marek Freindorf Q-Chem Workshop Examples Part 2 Louisville, KY March 2010

2 CO, MP2 Calculations Open Avogadro using the "Build" button of QUI Page 2

3 CO, MP2 Calculations Using Avogadro to create coordinates of the molecle Page 3

4 CO, MP2 Calculations A neutral molecule in the singlet electronic state The correlation and exchange hamiltonians Dunning's basis set Page 4

5 CO, MP2 Calculations Executing Q-Chem Page 5

6 CO, MP2 Calculations The energy components of the MP2 calculation Page 6

7 CO, MP2 Calculations A neutral molecule in the triplet electronic state Page 7

8 CO, MP2 Calculations An anion in the doublet electronic state Page 8

9 CO, MP2 Calculations A cation in the doublet electronic state Page 9

10 CO, MP2 Calculations Final Energy Final Distance Page 10

11 C2, RIMP2 Calculations C2 molecule Page 11

12 C2, RIMP2 Calculations An auxiliary basis set Resolution of the Identity MP2 (RIMP2) Page 12

13 C2, RIMP2 Calculations Final energy after geometry optimization Page 13

14 C2, RIMP2 Calculations The similar calculation for the triplet electronic state Page 14

15 C2, RIMP2 Calculations For comparison, calculations using the standard MP2 method Page 15

16 C2, RIMP2 Calculations Energies and geometries of the singlet and triplet electronic states, from the MP2 and RI-MP2 methods Page 16

17 NO, CC Calculations Open Avogadro using the QUI "Build" button Page 17

18 NO, CC Calculations NO molecule Page 18

19 NO, CC Calculations Geometry optimization of the NO molecule using MP2 Page 19

20 NO, CC Calculations Final coordinates after geometry optimization Page 20

21 NO, CC Calculations Using a mouse select final coordinates, and paste them into the clipboard Page 21

22 NO, CC Calculations Copy the coordinates into the input file, and remove atom numbers Change the correlation keyword into "CCSD" and change the "JOBTYPE" Page 22

23 NO, CC Calculations Energy components after the CCSD calculation Page 23

24 NO, CC Calculations The calculation of the excited electronic states using CCSD The number of roots, which will be calculated in each representation Page 24

25 NO, CC Calculations The two lowest electronic states of the A1 representation The energy The character Page 25

26 NO, CC Calculations The two lowest electronic states of the A2 representation The energy The character Page 26

27 NO, CC Calculations The energies of calculated electronic states The energy of the ground electronic state Page 27

28 NO, CC Calculations The calculated energies of the doublet electronic states of NO Page 28

29 NO, CC Calculations The calculation of the quartet electronic states Page 29

30 NO, CC Calculations The quarted excited electronic states of NO Page 30

31 C2H2, TDDFT Calculation You can open the Avogadro program using the "Build" button of QUI Page 31

32 C2H4, TDDFT Calculation Build the molecule using Avogadro Page 32

33 C2H4, TDDFT Calculation Set up the calculation of geometry optimization using B3LYP Page 33

34 C2H4, TDDFT Calculation Set up the constrained torsion angle This will keep the molecule in the plane Page 34

35 C2H4, TDDFT Calculation Select the final coordinates after geometry optimization and copy them into the clipboard Page 35

36 C2H4, TDDFT Calculation Paste the coordinates into a new input file of QUI, remove the numbers Set up the TD-DFT calculation with 5 roots Page 36

37 C2H4, TDDFT Calculation After TD-DFT calculation, here is the energy of the ground electronic state Page 37

38 C2H4, TDDFT Calculation The energy of the excited electronic state The character of the electronic excitation The transition moment Page 38

39 C2H4, TDDFT Calculation Use Excel to collect the results of the calculations The energy of the ground state The energy of the excited states Page 39

40 C2H4, TDDFT Calculation Using the measure tool, measure the torsion angle Page 40

41 C2H4, TDDFT Calculation Using the selection tool, select three atoms Page 41

42 C2H4, TDDFT Calculation Rotate the molecule keeping the selected atoms at the front Page 42

43 C2H4, TDDFT Calculation Using the manipulate tool, rotate the selected atoms by pressing "Ctrl" and by using a mouse Rotate to get the torsion angle about 20 degrees Page 43

44 C2H4, TDDFT Calculation Select the molecule and copy coordinates to the clipboard Page 44

45 C2H4, TDDFT Calculation Repeat the calculations of the geometry optimization and TD-DFT for the constrained torsion angle 20 degrees Repeat the same calculations of the geometry optimization and TD-DFT for the other constrained torsion angles Page 45

46 C2H4, TDDFT Calculation Collect the results using Excel Page 46

47 C2H4, TDDFT Calculation Potential energy surfaces of the ethene rotation in the ground and in the excited electronic states Page 47